N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

C22H27N3OS — CID 24888568

IUPACN-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(Cc2cccnc2)c1C
InChIInChI=1S/C22H27N3OS/c1-14-15(2)27-21(25(14)13-16-4-3-5-23-12-16)24-20(26)22-9-17-6-18(10-22)8-19(7-17)11-22/h3-5,12,17-19H,6-11,13H2,1-2H3/b24-21+
InChIKeyRKUGMSSCPMRPDD-DARPEHSRSA-N
MW381.55 g/mol
LogP4.25
Rot. Bonds3

About N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 24888568) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID24888568
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(Cc2cccnc2)c1C
InChIInChI=1S/C22H27N3OS/c1-14-15(2)27-21(25(14)13-16-4-3-5-23-12-16)24-20(26)22-9-17-6-18(10-22)8-19(7-17)11-22/h3-5,12,17-19H,6-11,13H2,1-2H3/b24-21+
InChIKeyRKUGMSSCPMRPDD-DARPEHSRSA-N
XLogP4.25
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (CID 24888568) is N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is Cc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(Cc2cccnc2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is RKUGMSSCPMRPDD-DARPEHSRSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-14-15(2)27-21(25(14)13-16-4-3-5-23-12-16)24-20(26)22-9-17-6-18(10-22)8-19(7-17)11-22/h3-5,12,17-19H,6-11,13H2,1-2H3/b24-21+.
What are the key properties of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 24888568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).